ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate

C17H21F3O5S — CID 11349924

IUPACethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate
SMILESCC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(F)(CC(=O)OCC)C(F)F
InChIInChI=1S/C17H21F3O5S/c1-4-6-14(17(20,16(18)19)11-15(21)24-5-2)25-26(22,23)13-9-7-12(3)8-10-13/h6-10,16H,4-5,11H2,1-3H3/b14-6-
InChIKeyVGSOYYSCLFCXAS-NSIKDUERSA-N
MW394.41 g/mol
LogP3.92
Rot. Bonds9

About ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate

ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate (PubChem CID 11349924) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate
PubChem CID11349924
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Nameethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate
SMILESCC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(F)(CC(=O)OCC)C(F)F
InChIInChI=1S/C17H21F3O5S/c1-4-6-14(17(20,16(18)19)11-15(21)24-5-2)25-26(22,23)13-9-7-12(3)8-10-13/h6-10,16H,4-5,11H2,1-3H3/b14-6-
InChIKeyVGSOYYSCLFCXAS-NSIKDUERSA-N
XLogP3.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
(4,4,4-Trifluoro-3-oxobutyl) 4-methylbenzenesulfonate
CID 10108587
ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527367
ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527368
[3,3,3-Trifluoro-1-[2-(4-methylphenyl)sulfonyloxyethoxy]propyl] acetate
CID 134947644
(5,5,5-Trifluoro-4-oxopentyl) 4-methylbenzenesulfonate
CID 138965856
Methyl 3-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154713639
methyl (R)-3-(p-toluenesulfonyloxy)butyrate
CID 10378536
Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester
CID 11056130
4-Oxopentyl 4-methylbenzenesulfonate
CID 12570315
6-(4-Methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate
CID 58886718
Tos-PEG3-t-butyl ester
CID 77078284

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate?
The IUPAC name of ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate (CID 11349924) is ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate.
What is the SMILES notation for ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate?
The canonical SMILES for ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate is CC/C=C(\OS(=O)(=O)c1ccc(C)cc1)C(F)(CC(=O)OCC)C(F)F.
What is the InChIKey of ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate?
The InChIKey is VGSOYYSCLFCXAS-NSIKDUERSA-N. The full InChI is InChI=1S/C17H21F3O5S/c1-4-6-14(17(20,16(18)19)11-15(21)24-5-2)25-26(22,23)13-9-7-12(3)8-10-13/h6-10,16H,4-5,11H2,1-3H3/b14-6-.
What are the key properties of ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate?
ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate has a molecular weight of 394.41 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate is sourced from PubChem (CID 11349924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).